N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide

C18H27N3O2S — CID 72851376

IUPACN-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@H]1CN(c2nc(CO)cs2)C[C@@H]1C1CC1)C1CCCCC1
InChIInChI=1S/C18H27N3O2S/c22-10-14-11-24-18(19-14)21-8-15(12-6-7-12)16(9-21)20-17(23)13-4-2-1-3-5-13/h11-13,15-16,22H,1-10H2,(H,20,23)/t15-,16+/m1/s1
InChIKeyXCFAORDDWIMDCN-CVEARBPZSA-N
MW349.50 g/mol
LogP2.55
Rot. Bonds5

About N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide

N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide (PubChem CID 72851376) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide
PubChem CID72851376
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@H]1CN(c2nc(CO)cs2)C[C@@H]1C1CC1)C1CCCCC1
InChIInChI=1S/C18H27N3O2S/c22-10-14-11-24-18(19-14)21-8-15(12-6-7-12)16(9-21)20-17(23)13-4-2-1-3-5-13/h11-13,15-16,22H,1-10H2,(H,20,23)/t15-,16+/m1/s1
InChIKeyXCFAORDDWIMDCN-CVEARBPZSA-N
XLogP2.55
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide (CID 72851376) is N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide is O=C(N[C@H]1CN(c2nc(CO)cs2)C[C@@H]1C1CC1)C1CCCCC1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide?
The InChIKey is XCFAORDDWIMDCN-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27N3O2S/c22-10-14-11-24-18(19-14)21-8-15(12-6-7-12)16(9-21)20-17(23)13-4-2-1-3-5-13/h11-13,15-16,22H,1-10H2,(H,20,23)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide?
N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide has a molecular weight of 349.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 72851376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).