N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide

C20H17ClN4O4 — CID 167833390

IUPACN-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide
SMILESNC(=O)Nc1cccc(C(=O)N[C@H]2C[C@@H]2NC(=O)c2coc3ccc(Cl)cc23)c1
InChIInChI=1S/C20H17ClN4O4/c21-11-4-5-17-13(7-11)14(9-29-17)19(27)25-16-8-15(16)24-18(26)10-2-1-3-12(6-10)23-20(22)28/h1-7,9,15-16H,8H2,(H,24,26)(H,25,27)(H3,22,23,28)/t15-,16-/m0/s1
InChIKeyOWAOUXHGBMCMDA-HOTGVXAUSA-N
MW412.83 g/mol
LogP2.88
Rot. Bonds5

About N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide

N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide (PubChem CID 167833390) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide
PubChem CID167833390
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC NameN-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide
SMILESNC(=O)Nc1cccc(C(=O)N[C@H]2C[C@@H]2NC(=O)c2coc3ccc(Cl)cc23)c1
InChIInChI=1S/C20H17ClN4O4/c21-11-4-5-17-13(7-11)14(9-29-17)19(27)25-16-8-15(16)24-18(26)10-2-1-3-12(6-10)23-20(22)28/h1-7,9,15-16H,8H2,(H,24,26)(H,25,27)(H3,22,23,28)/t15-,16-/m0/s1
InChIKeyOWAOUXHGBMCMDA-HOTGVXAUSA-N
XLogP2.88
TPSA126.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(carbamoylamino)-N-cyclopropylbenzamide
CID 9210111
N-[2-(aminomethyl)cyclopentyl]-3-(carbamoylamino)benzamide
CID 119601722
cis-(1S,2R)-N-[3-(carbamoylamino)phenyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 95979513
3-(carbamoylamino)-N-(3,4-dichlorophenyl)benzamide
CID 29201519
N-(1-benzylpiperidin-4-yl)-3-(carbamoylamino)benzamide
CID 29206704
2-amino-N-[3-(carbamoylamino)phenyl]-4-chlorobenzamide
CID 62058536
3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid
CID 167793409
3-[(3-chlorobenzoyl)amino]-N-cyclohexylbenzamide
CID 17170567
3-N-(3-chlorophenyl)benzene-1,3-dicarboxamide
CID 35554073
N-[4-(carbamoylamino)phenyl]-3-(cyclopropanecarbonylamino)benzamide
CID 33151643
3-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]benzamide
CID 9297573
N-[3-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 46450403

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide (CID 167833390) is N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide is NC(=O)Nc1cccc(C(=O)N[C@H]2C[C@@H]2NC(=O)c2coc3ccc(Cl)cc23)c1.
What is the InChIKey of N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide?
The InChIKey is OWAOUXHGBMCMDA-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c21-11-4-5-17-13(7-11)14(9-29-17)19(27)25-16-8-15(16)24-18(26)10-2-1-3-12(6-10)23-20(22)28/h1-7,9,15-16H,8H2,(H,24,26)(H,25,27)(H3,22,23,28)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide?
N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide has a molecular weight of 412.83 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[3-(carbamoylamino)benzoyl]amino]cyclopropyl]-5-chloro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 167833390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).