N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide

C16H23N3O2S — CID 142914944

IUPACN-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide
SMILESC=C(C)N[C@H]1CCCC[C@H]1NC(=O)c1nc2c(s1)COCC2
InChIInChI=1S/C16H23N3O2S/c1-10(2)17-11-5-3-4-6-12(11)18-15(20)16-19-13-7-8-21-9-14(13)22-16/h11-12,17H,1,3-9H2,2H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyYSJYLGZGDHECSZ-NWDGAFQWSA-N
MW321.45 g/mol
LogP2.38
Rot. Bonds4

About N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide

N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide (PubChem CID 142914944) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide
PubChem CID142914944
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide
SMILESC=C(C)N[C@H]1CCCC[C@H]1NC(=O)c1nc2c(s1)COCC2
InChIInChI=1S/C16H23N3O2S/c1-10(2)17-11-5-3-4-6-12(11)18-15(20)16-19-13-7-8-21-9-14(13)22-16/h11-12,17H,1,3-9H2,2H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyYSJYLGZGDHECSZ-NWDGAFQWSA-N
XLogP2.38
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide?
The IUPAC name of N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide (CID 142914944) is N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide is C=C(C)N[C@H]1CCCC[C@H]1NC(=O)c1nc2c(s1)COCC2.
What is the InChIKey of N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide?
The InChIKey is YSJYLGZGDHECSZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-10(2)17-11-5-3-4-6-12(11)18-15(20)16-19-13-7-8-21-9-14(13)22-16/h11-12,17H,1,3-9H2,2H3,(H,18,20)/t11-,12+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide?
N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(prop-1-en-2-ylamino)cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 142914944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).