N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide

C22H25ClN4O2S — CID 91253352

IUPACN-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
SMILESCN(C)C1(c2ccc(N3CN4CC[C@@H](NC(=O)c5ccc(Cl)s5)[C@H]4C3=O)cc2)CC1
InChIInChI=1S/C22H25ClN4O2S/c1-25(2)22(10-11-22)14-3-5-15(6-4-14)27-13-26-12-9-16(19(26)21(27)29)24-20(28)17-7-8-18(23)30-17/h3-8,16,19H,9-13H2,1-2H3,(H,24,28)/t16-,19+/m1/s1
InChIKeyTVKGTYRYASNNQQ-APWZRJJASA-N
MW444.99 g/mol
LogP3.13
Rot. Bonds5

About N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide

N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide (PubChem CID 91253352) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
PubChem CID91253352
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC NameN-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
SMILESCN(C)C1(c2ccc(N3CN4CC[C@@H](NC(=O)c5ccc(Cl)s5)[C@H]4C3=O)cc2)CC1
InChIInChI=1S/C22H25ClN4O2S/c1-25(2)22(10-11-22)14-3-5-15(6-4-14)27-13-26-12-9-16(19(26)21(27)29)24-20(28)17-7-8-18(23)30-17/h3-8,16,19H,9-13H2,1-2H3,(H,24,28)/t16-,19+/m1/s1
InChIKeyTVKGTYRYASNNQQ-APWZRJJASA-N
XLogP3.13
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7R,7aR)-2-[4-[1-(dimethylamino)cyclopentyl]phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91421560
N-[(7R,7aR)-2-[4-[1-[(dimethylamino)methyl]cyclobutyl]phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91105647
N-[(7R,7aR)-2-[4-[4-(dimethylamino)-2-methylbutan-2-yl]phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91275507
N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91215690
N-[(7R,7aR)-3-oxo-2-[4-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91071994
N-[(7R,7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91389203
5-chloro-N-[1-[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 59019888
5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 69216244
N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91037315
5-chloro-N-[(3R,4S)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]oxolan-3-yl]thiophene-2-carboxamide
CID 90891307
5-chloro-N-[4-(hydroxymethyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
CID 18453042
N-[(7R,7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91094059

Frequently Asked Questions

What is the IUPAC name of N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide (CID 91253352) is N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide is CN(C)C1(c2ccc(N3CN4CC[C@@H](NC(=O)c5ccc(Cl)s5)[C@H]4C3=O)cc2)CC1.
What is the InChIKey of N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?
The InChIKey is TVKGTYRYASNNQQ-APWZRJJASA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-25(2)22(10-11-22)14-3-5-15(6-4-14)27-13-26-12-9-16(19(26)21(27)29)24-20(28)17-7-8-18(23)30-17/h3-8,16,19H,9-13H2,1-2H3,(H,24,28)/t16-,19+/m1/s1.
What are the key properties of N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?
N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide has a molecular weight of 444.99 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R,7aS)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 91253352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).