2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

C26H30N4O3S — CID 118473377

IUPAC2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cnc(N)s1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C26H30N4O3S/c1-17(29-25(31)24-14-28-26(27)34-24)19-4-8-22(9-5-19)33-23-12-13-30(15-23)20-6-10-21(11-7-20)32-16-18-2-3-18/h4-11,14,17-18,23H,2-3,12-13,15-16H2,1H3,(H2,27,28)(H,29,31)/t17-,23+/m0/s1
InChIKeyBXCCDMMACOYLOV-GAJHUEQPSA-N
MW478.62 g/mol
LogP4.66
Rot. Bonds9

About 2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 118473377) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID118473377
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cnc(N)s1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C26H30N4O3S/c1-17(29-25(31)24-14-28-26(27)34-24)19-4-8-22(9-5-19)33-23-12-13-30(15-23)20-6-10-21(11-7-20)32-16-18-2-3-18/h4-11,14,17-18,23H,2-3,12-13,15-16H2,1H3,(H2,27,28)(H,29,31)/t17-,23+/m0/s1
InChIKeyBXCCDMMACOYLOV-GAJHUEQPSA-N
XLogP4.66
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 71620885
2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 71620940
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 73438556
N-[(1S)-1-[4-[1-(2-methoxy-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 89643420
N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-2-[(2-hydroxyacetyl)amino]-1,3-thiazole-5-carboxamide
CID 89643422
2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 89643425
N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 89643598
2-acetamido-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91668623
2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 91668626
2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91668627
2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 91668629
2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(5-propoxy-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 91668630

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 118473377) is 2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is C[C@H](NC(=O)c1cnc(N)s1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of 2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BXCCDMMACOYLOV-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-17(29-25(31)24-14-28-26(27)34-24)19-4-8-22(9-5-19)33-23-12-13-30(15-23)20-6-10-21(11-7-20)32-16-18-2-3-18/h4-11,14,17-18,23H,2-3,12-13,15-16H2,1H3,(H2,27,28)(H,29,31)/t17-,23+/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118473377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).